[3-(cyanomethyl)-4-oxidanylidene-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [3-(cyanomethyl)-4-oxo-5-phenyl-2-thieno[2,3-d]pyrimidinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate Traditional Name: isonicotinic acid [3-(cyanomethyl)-4-keto-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]methyl ester Formula: C21H14N4O3S MolecularWeight: 402.42586

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)COC(=O)C4=CC=NC=C4)CC#N

Isomeric SMILES

C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)COC(=O)C4=CC=NC=C4)CC#N

InChI

InChI=1S/C21H14N4O3S/c22-8-11-25-17(12-28-21(27)15-6-9-23-10-7-15)24-19-18(20(25)26)16(13-29-19)14-4-2-1-3-5-14/h1-7,9-10,13H,11-12H2